Ligand |
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| Ligand Name: N-(3-(1-(((3S)-2-Hydroxy-5-oxotetrahydrofuran-3-yl)amino)-1-oxopropan-2-yl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-(quinoxalin-2-ylamino)benzamide | ||
| Canonical SMILES: O[C@H]1OC(=O)C[C@@H]1NC(=O)[C@H](C)n2c(=O)n(C)cc(c2=O)NC(=O)c3ccc(cc3)Nc(n4)cnc(c45)cccc5 | ||
| Standard InChI: InChI=1S/C27H25N7O7/c1-14(23(36)31-19-11-22(35)41-26(19)39)34-25(38)20(13-33(2)27(34)40)32-24(37)15-7-9-16(10-8-15)29-21-12-28-17-5-3-4-6-18(17)30-21/h3-10,12-14,19,26,39H,11H2,1-2H3,(H,29,30)(H,31,36)(H,32,37)/t14-,19-,26-/m0/s1 | ||
| HET Code: CVE | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C27H25N7O7 | Mol. Weight: 559.1815 | logP: 0.7972 |
| HBD: 4 | HBA: 12 | |
| #Rotatable Bonds: 7 | TPSA: 186.54 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | CYS 285 | A | 38.25 | 12.25 | Gamma-Lactone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 5.6 nM |